methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C31H34N4O3 — CID 134163652

About methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 134163652) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 134163652
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: CCc1c(C)/c2[nH]/c1=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1\C[C@H](C)/C(=C/c3[nH]c(c(C)c3C)/C=2)N1
• InChI: InChI=1S/C31H34N4O3/c1-8-18-16(5)22-11-21-15(4)14(3)20(33-21)10-19-13(2)9-25(32-19)27-28(31(37)38-7)30(36)26-17(6)23(35-29(26)27)12-24(18)34-22/h10-13,28,32-35H,8-9H2,1-7H3/b19-10-,22-11-,24-12-,27-25-/t13-,28+/m0/s1
• InChIKey: VZNJXZQCGUVGIU-SHLDMKLGSA-N
• XLogP: 3.81
• TPSA: 102.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 134163652) is methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is CCc1c(C)/c2[nH]/c1=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1\C[C@H](C)/C(=C/c3[nH]c(c(C)c3C)/C=2)N1.

What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is VZNJXZQCGUVGIU-SHLDMKLGSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-8-18-16(5)22-11-21-15(4)14(3)20(33-21)10-19-13(2)9-25(32-19)27-28(31(37)38-7)30(36)26-17(6)23(35-29(26)27)12-24(18)34-22/h10-13,28,32-35H,8-9H2,1-7H3/b19-10-,22-11-,24-12-,27-25-/t13-,28+/m0/s1.

What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 3.81, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 134163652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).